data_CV7 # _chem_comp.id CV7 _chem_comp.name "DESISOBUYTYRYL CICLESONIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-09 _chem_comp.pdbx_modified_date 2015-11-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 470.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4UDB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal CV7 C1 C1 C 0 1 N N N -25.768 1.455 1.495 0.153 2.603 -0.492 C1 CV7 1 CV7 C2 C2 C 0 1 N N S -27.131 1.526 2.210 -0.413 1.283 0.035 C2 CV7 2 CV7 C3 C3 C 0 1 N N N -28.283 1.754 1.225 0.134 1.006 1.423 C3 CV7 3 CV7 C4 C4 C 0 1 N N S -28.238 3.119 0.549 1.667 1.059 1.327 C4 CV7 4 CV7 C6 C6 C 0 1 N N S -28.119 4.311 1.523 2.201 0.060 0.304 C6 CV7 5 CV7 C8 C8 C 0 1 N N S -27.122 4.077 2.692 1.542 0.252 -1.071 C8 CV7 6 CV7 C10 C10 C 0 1 N N S -27.215 2.648 3.241 0.042 0.114 -0.879 C10 CV7 7 CV7 C12 C12 C 0 1 N N N -26.344 2.158 4.382 -0.810 0.348 -2.131 C12 CV7 8 CV7 C13 C13 C 0 1 N N R -26.552 0.645 4.384 -2.198 0.726 -1.546 C13 CV7 9 CV7 C15 C15 C 0 1 N N S -27.304 0.286 3.107 -1.929 1.277 -0.111 C15 CV7 10 CV7 O16 O16 O 0 1 N N N -28.672 0.086 3.516 -2.510 0.296 0.770 O16 CV7 11 CV7 C17 C17 C 0 1 N N R -28.631 -0.213 4.907 -3.533 -0.345 -0.022 C17 CV7 12 CV7 O19 O19 O 0 1 N N N -27.421 0.295 5.456 -2.938 -0.493 -1.334 O19 CV7 13 CV7 C20 C20 C 0 1 N N N -29.738 0.435 5.698 -3.879 -1.716 0.562 C20 CV7 14 CV7 C21 C21 C 0 1 N N N -30.707 1.270 4.899 -4.964 -2.375 -0.292 C21 CV7 15 CV7 C22 C22 C 0 1 N N N -31.690 1.971 5.818 -5.310 -3.746 0.292 C22 CV7 16 CV7 C23 C23 C 0 1 N N N -32.391 1.003 6.745 -4.060 -4.628 0.299 C23 CV7 17 CV7 C24 C24 C 0 1 N N N -31.409 0.106 7.475 -2.975 -3.969 1.154 C24 CV7 18 CV7 C25 C25 C 0 1 N N N -30.487 -0.602 6.501 -2.629 -2.598 0.569 C25 CV7 19 CV7 C26 C26 C 0 1 N N N -26.808 -1.027 2.500 -2.516 2.651 0.087 C26 CV7 20 CV7 O27 O27 O 0 1 N N N -25.721 -1.495 2.802 -1.904 3.626 -0.275 O27 CV7 21 CV7 C28 C28 C 0 1 N N N -27.694 -1.774 1.523 -3.866 2.807 0.738 C28 CV7 22 CV7 O29 O29 O 0 1 N N N -26.874 -2.610 0.706 -4.202 4.194 0.812 O29 CV7 23 CV7 C30 C30 C 0 1 N N N -27.385 5.132 3.774 2.043 -0.825 -2.036 C30 CV7 24 CV7 C31 C31 C 0 1 N N N -27.279 6.560 3.237 3.550 -0.660 -2.256 C31 CV7 25 CV7 C32 C32 C 0 1 N N N -28.080 6.708 1.979 4.229 -0.686 -0.900 C32 CV7 26 CV7 C33 C33 C 0 1 N N N -28.973 7.701 1.898 5.244 -1.517 -0.705 C33 CV7 27 CV7 C34 C34 C 0 1 N N N -29.805 7.839 0.668 5.914 -1.586 0.603 C34 CV7 28 CV7 O35 O35 O 0 1 N N N -30.593 8.761 0.551 6.870 -2.319 0.774 O35 CV7 29 CV7 C36 C36 C 0 1 N N N -29.712 6.836 -0.417 5.401 -0.749 1.700 C36 CV7 30 CV7 C37 C37 C 0 1 N N N -28.805 5.865 -0.269 4.391 0.079 1.481 C37 CV7 31 CV7 C38 C38 C 0 1 N N R -27.859 5.695 0.883 3.715 0.240 0.162 C38 CV7 32 CV7 C39 C39 C 0 1 N N N -26.455 5.908 0.297 3.972 1.675 -0.304 C39 CV7 33 CV7 O40 O40 O 0 1 N N N -27.220 3.093 -0.455 2.066 2.377 0.944 O40 CV7 34 CV7 H11C H11C H 0 0 N N N -24.972 1.291 2.237 1.217 2.485 -0.700 H11C CV7 35 CV7 H12C H12C H 0 0 N N N -25.775 0.624 0.775 -0.367 2.882 -1.408 H12C CV7 36 CV7 H13C H13C H 0 0 N N N -25.584 2.400 0.963 0.014 3.382 0.257 H13C CV7 37 CV7 H31C H31C H 0 0 N N N -28.236 0.978 0.447 -0.220 1.766 2.119 H31C CV7 38 CV7 H32C H32C H 0 0 N N N -29.233 1.667 1.773 -0.183 0.019 1.757 H32C CV7 39 CV7 H10 H10 H 0 1 N N N -28.240 2.578 3.633 -0.196 -0.845 -0.419 H10 CV7 40 CV7 H4 H4 H 0 1 N N N -29.203 3.241 0.035 2.092 0.830 2.304 H4 CV7 41 CV7 H6 H6 H 0 1 N N N -29.107 4.394 2.000 2.007 -0.953 0.657 H6 CV7 42 CV7 H40 H40 H 0 1 N N N -27.179 3.938 -0.887 1.791 3.066 1.564 H40 CV7 43 CV7 H8 H8 H 0 1 N N N -26.104 4.230 2.304 1.774 1.245 -1.455 H8 CV7 44 CV7 H301 H301 H 0 0 N N N -28.398 4.980 4.176 1.843 -1.810 -1.615 H301 CV7 45 CV7 H302 H302 H 0 0 N N N -26.648 5.002 4.580 1.524 -0.726 -2.990 H302 CV7 46 CV7 H121 H121 H 0 0 N N N -25.288 2.407 4.202 -0.405 1.168 -2.724 H121 CV7 47 CV7 H122 H122 H 0 0 N N N -26.667 2.598 5.337 -0.878 -0.563 -2.726 H122 CV7 48 CV7 H13 H13 H 0 1 N N N -25.588 0.117 4.434 -2.731 1.441 -2.173 H13 CV7 49 CV7 H17 H17 H 0 1 N N N -28.681 -1.302 5.057 -4.422 0.283 -0.074 H17 CV7 50 CV7 H20 H20 H 0 1 N N N -29.258 1.111 6.422 -4.244 -1.594 1.582 H20 CV7 51 CV7 H211 H211 H 0 0 N N N -30.148 2.024 4.325 -5.854 -1.747 -0.297 H211 CV7 52 CV7 H212 H212 H 0 0 N N N -31.260 0.619 4.207 -4.599 -2.497 -1.312 H212 CV7 53 CV7 H251 H251 H 0 0 N N N -31.080 -1.236 5.825 -2.264 -2.719 -0.451 H251 CV7 54 CV7 H252 H252 H 0 0 N N N -29.772 -1.227 7.056 -1.856 -2.128 1.178 H252 CV7 55 CV7 H221 H221 H 0 0 N N N -31.145 2.710 6.423 -5.675 -3.625 1.312 H221 CV7 56 CV7 H222 H222 H 0 0 N N N -32.445 2.485 5.205 -6.082 -4.216 -0.317 H222 CV7 57 CV7 H231 H231 H 0 0 N N N -32.968 1.575 7.486 -4.306 -5.605 0.715 H231 CV7 58 CV7 H232 H232 H 0 0 N N N -33.074 0.375 6.153 -3.695 -4.750 -0.721 H232 CV7 59 CV7 H241 H241 H 0 0 N N N -30.805 0.718 8.161 -3.340 -3.847 2.174 H241 CV7 60 CV7 H242 H242 H 0 0 N N N -31.969 -0.646 8.051 -2.084 -4.597 1.159 H242 CV7 61 CV7 H281 H281 H 0 0 N N N -28.416 -2.392 2.077 -4.617 2.283 0.147 H281 CV7 62 CV7 H282 H282 H 0 0 N N N -28.235 -1.055 0.890 -3.836 2.386 1.743 H282 CV7 63 CV7 H29 H29 H 0 1 N N N -25.994 -2.637 1.062 -5.060 4.369 1.221 H29 CV7 64 CV7 H311 H311 H 0 0 N N N -27.661 7.261 3.994 3.924 -1.479 -2.871 H311 CV7 65 CV7 H312 H312 H 0 0 N N N -26.224 6.789 3.024 3.748 0.292 -2.749 H312 CV7 66 CV7 H33 H33 H 0 1 N N N -29.090 8.396 2.716 5.581 -2.149 -1.514 H33 CV7 67 CV7 H36 H36 H 0 1 N N N -30.348 6.886 -1.288 5.847 -0.809 2.681 H36 CV7 68 CV7 H37 H37 H 0 1 N N N -28.748 5.129 -1.058 4.035 0.674 2.309 H37 CV7 69 CV7 H391 H391 H 0 0 N N N -26.384 6.920 -0.128 3.892 2.353 0.546 H391 CV7 70 CV7 H392 H392 H 0 0 N N N -25.704 5.791 1.092 4.973 1.744 -0.731 H392 CV7 71 CV7 H393 H393 H 0 0 N N N -26.271 5.165 -0.493 3.235 1.949 -1.059 H393 CV7 72 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CV7 C1 C2 SING N N 1 CV7 C2 C3 SING N N 2 CV7 C2 C10 SING N N 3 CV7 C2 C15 SING N N 4 CV7 C3 C4 SING N N 5 CV7 C4 C6 SING N N 6 CV7 C4 O40 SING N N 7 CV7 C6 C8 SING N N 8 CV7 C6 C38 SING N N 9 CV7 C8 C10 SING N N 10 CV7 C8 C30 SING N N 11 CV7 C10 C12 SING N N 12 CV7 C12 C13 SING N N 13 CV7 C13 C15 SING N N 14 CV7 C13 O19 SING N N 15 CV7 C15 O16 SING N N 16 CV7 C15 C26 SING N N 17 CV7 O16 C17 SING N N 18 CV7 C17 O19 SING N N 19 CV7 C17 C20 SING N N 20 CV7 C20 C21 SING N N 21 CV7 C20 C25 SING N N 22 CV7 C21 C22 SING N N 23 CV7 C22 C23 SING N N 24 CV7 C23 C24 SING N N 25 CV7 C24 C25 SING N N 26 CV7 C26 O27 DOUB N N 27 CV7 C26 C28 SING N N 28 CV7 C28 O29 SING N N 29 CV7 C30 C31 SING N N 30 CV7 C31 C32 SING N N 31 CV7 C32 C33 DOUB N N 32 CV7 C32 C38 SING N N 33 CV7 C33 C34 SING N N 34 CV7 C34 O35 DOUB N N 35 CV7 C34 C36 SING N N 36 CV7 C36 C37 DOUB N N 37 CV7 C37 C38 SING N N 38 CV7 C38 C39 SING N N 39 CV7 C1 H11C SING N N 40 CV7 C1 H12C SING N N 41 CV7 C1 H13C SING N N 42 CV7 C3 H31C SING N N 43 CV7 C3 H32C SING N N 44 CV7 C10 H10 SING N N 45 CV7 C4 H4 SING N N 46 CV7 C6 H6 SING N N 47 CV7 O40 H40 SING N N 48 CV7 C8 H8 SING N N 49 CV7 C30 H301 SING N N 50 CV7 C30 H302 SING N N 51 CV7 C12 H121 SING N N 52 CV7 C12 H122 SING N N 53 CV7 C13 H13 SING N N 54 CV7 C17 H17 SING N N 55 CV7 C20 H20 SING N N 56 CV7 C21 H211 SING N N 57 CV7 C21 H212 SING N N 58 CV7 C25 H251 SING N N 59 CV7 C25 H252 SING N N 60 CV7 C22 H221 SING N N 61 CV7 C22 H222 SING N N 62 CV7 C23 H231 SING N N 63 CV7 C23 H232 SING N N 64 CV7 C24 H241 SING N N 65 CV7 C24 H242 SING N N 66 CV7 C28 H281 SING N N 67 CV7 C28 H282 SING N N 68 CV7 O29 H29 SING N N 69 CV7 C31 H311 SING N N 70 CV7 C31 H312 SING N N 71 CV7 C33 H33 SING N N 72 CV7 C36 H36 SING N N 73 CV7 C37 H37 SING N N 74 CV7 C39 H391 SING N N 75 CV7 C39 H392 SING N N 76 CV7 C39 H393 SING N N 77 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CV7 SMILES ACDLabs 12.01 "O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C" CV7 InChI InChI 1.03 "InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1" CV7 InChIKey InChI 1.03 OXPLANUPKBHPMS-ZXBNPROVSA-N CV7 SMILES_CANONICAL CACTVS 3.385 "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6" CV7 SMILES CACTVS 3.385 "C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CCCCC6" CV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O" CV7 SMILES "OpenEye OEToolkits" 1.7.6 "CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier CV7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CV7 "Create component" 2014-12-09 EBI CV7 "Initial release" 2015-11-25 RCSB #